methyl 3-[2-isocyanato-4-(trifluoromethyl)phenyl]prop-2-enoate

C12H8F3NO3 — CID 169355223

IUPACmethyl 3-[2-isocyanato-4-(trifluoromethyl)phenyl]prop-2-enoate
SMILESCOC(=O)C=Cc1ccc(C(F)(F)F)cc1N=C=O
InChIInChI=1S/C12H8F3NO3/c1-19-11(18)5-3-8-2-4-9(12(13,14)15)6-10(8)16-7-17/h2-6H,1H3
InChIKeyROGXGZFFODIRBC-UHFFFAOYSA-N
MW271.19 g/mol
LogP2.86
Rot. Bonds3

About methyl 3-[2-isocyanato-4-(trifluoromethyl)phenyl]prop-2-enoate

methyl 3-[2-isocyanato-4-(trifluoromethyl)phenyl]prop-2-enoate (PubChem CID 169355223) has the molecular formula C12H8F3NO3 and a molecular weight of 271.19 g/mol. Its IUPAC name is methyl 3-[2-isocyanato-4-(trifluoromethyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-[2-isocyanato-4-(trifluoromethyl)phenyl]prop-2-enoate
PubChem CID169355223
Molecular FormulaC12H8F3NO3
Molecular Weight271.19 g/mol
Exact Mass271.05
IUPAC Namemethyl 3-[2-isocyanato-4-(trifluoromethyl)phenyl]prop-2-enoate
SMILESCOC(=O)C=Cc1ccc(C(F)(F)F)cc1N=C=O
InChIInChI=1S/C12H8F3NO3/c1-19-11(18)5-3-8-2-4-9(12(13,14)15)6-10(8)16-7-17/h2-6H,1H3
InChIKeyROGXGZFFODIRBC-UHFFFAOYSA-N
XLogP2.86
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.19
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[2-fluoro-5-(trifluoromethyl)phenyl]prop-2-enoate
CID 169479337
methyl 3-[2-(hydroxymethyl)-4-(trifluoromethyl)phenyl]prop-2-enoate
CID 169479615
methyl (E)-3-[2-amino-5-(trifluoromethyl)phenyl]prop-2-enoate
CID 15453700
1-fluoro-2-isocyanato-4-(trifluoromethyl)benzene
CID 2733380
methyl (E)-3-[4-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]prop-2-enoate
CID 19261551
methyl 3-[4-[[3-(trifluoromethyl)phenyl]iminomethylideneamino]-3-pyridinyl]prop-2-enoate
CID 90931098
methyl 3-[2-(2,3-dihydroxypropylamino)-4-(trifluoromethyl)phenyl]prop-2-enoate
CID 168594620
methyl (Z)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 5314584
methyl 3-[4-methyl-2-(trifluoromethyl)phenyl]prop-2-enoate
CID 90755043
tert-butyl 1-[2-[(Z)-3-methoxy-3-oxoprop-1-enyl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate
CID 118551044
methyl (E)-3-[2-chloro-5-(trifluoromethyl)anilino]prop-2-enoate
CID 103231322
methyl 3-(2-isothiocyanatophenyl)prop-2-enoate
CID 85423919

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-isocyanato-4-(trifluoromethyl)phenyl]prop-2-enoate?
The IUPAC name of methyl 3-[2-isocyanato-4-(trifluoromethyl)phenyl]prop-2-enoate (CID 169355223) is methyl 3-[2-isocyanato-4-(trifluoromethyl)phenyl]prop-2-enoate.
What is the SMILES notation for methyl 3-[2-isocyanato-4-(trifluoromethyl)phenyl]prop-2-enoate?
The canonical SMILES for methyl 3-[2-isocyanato-4-(trifluoromethyl)phenyl]prop-2-enoate is COC(=O)C=Cc1ccc(C(F)(F)F)cc1N=C=O.
What is the InChIKey of methyl 3-[2-isocyanato-4-(trifluoromethyl)phenyl]prop-2-enoate?
The InChIKey is ROGXGZFFODIRBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F3NO3/c1-19-11(18)5-3-8-2-4-9(12(13,14)15)6-10(8)16-7-17/h2-6H,1H3.
What are the key properties of methyl 3-[2-isocyanato-4-(trifluoromethyl)phenyl]prop-2-enoate?
methyl 3-[2-isocyanato-4-(trifluoromethyl)phenyl]prop-2-enoate has a molecular weight of 271.19 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-isocyanato-4-(trifluoromethyl)phenyl]prop-2-enoate is sourced from PubChem (CID 169355223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).